Diethyl (3-methylbutyl)malonate

Basic Information

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CAS Number

5398-08-3

Molecular Formula

C12H22O4

Molecular Weight

230.3 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

Boiling Point

248-251°C

Flash Point

109.8°C

Refractive Index

1.4255 (estimate)

SMILES

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CCOC(=O)C(CCC(C)C)C(=O)OCC

InChI

InChI=1S/C12H22O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h9-10H,5-8H2,1-4H3

InChIKey

MPJCIHOJXMCSIM-UHFFFAOYSA-N

LogP

2.165

Topological Polar Surface Area

52.6 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

205

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H412 Harmful to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Synonyms & References

English

Propanedioic acid, (3-methylbutyl)-, diethyl ester
AS-14712
NSC-4569
DIETHYL ISOAMYLMALONATE
Diethyl 3-methylbutylmalonate
F83780
2-(3-methylbutyl)propanedioic acid diethyl ester
Diethyl2-isopentylmalonate
5398-08-3
NSC 4569
(3-Methylbutyl)propanedioic acid diethyl ester
EINECS 226-424-8
Malonic acid, isopentyl-, diethyl ester
AKOS015904458
Propanedioic acid, 2-(3-methylbutyl)-, 1,3-diethyl ester
1,3-diethyl 2-(3-methylbutyl)propanedioate
SCHEMBL335395
UT8QT93GZ5
NSC4569
A829876
METHYLDODECYLBENZENESULFONATE
FT-0635666
diethyl 2-(3-methylbutyl)propanedioate
MPJCIHOJXMCSIM-UHFFFAOYSA-N
NS00032903
MFCD00026872
Diethyl 2-isopentylmalonate
Diethyl isopentylmalonate
DTXSID20202281
diethyl isopentylmalonate
DIETHYL ISO-AMYLMALONATE

MDL Number

MFCD00026872

Customs Code

2917190090

FAQ

What is Diethyl (3-methylbutyl)malonate (CAS: 5398-08-3)?

Diethyl (3-methylbutyl)malonate is an organic compound with the chemical formula C8H14O4. It is a colorless to light yellow liquid with a fruity aroma. It is used in the production of fragrances, pharmaceuticals, and as a plasticizer.

What are the main uses of Diethyl (3-methylbutyl)malonate (CAS: 5398-08-3)?

Diethyl (3-methylbutyl)malonate is primarily used in the fragrance industry as a flavor and aroma compound. It is also used in the pharmaceutical industry as a solvent and in the synthesis of other compounds. Additionally, it serves as a plasticizer in some applications.

Is Diethyl (3-methylbutyl)malonate (CAS: 5398-08-3) safe?

Diethyl (3-methylbutyl)malonate is generally considered safe for use in food and pharmaceutical products. However, it is important to follow all safety guidelines and wear appropriate protective equipment when handling the compound. Exposure to high concentrations can cause irritation to the skin and eyes. Proper ventilation is also recommended.

How should Diethyl (3-methylbutyl)malonate (CAS: 5398-08-3) be stored?

Diethyl (3-methylbutyl)malonate should be stored in a cool, dry place away from direct sunlight and heat sources. It should be kept in a sealed container to prevent evaporation and contamination. Ensure proper ventilation during storage and handling to avoid inhalation of vapors. Keep out of reach of children and pets.